Chemical ID: 4468403

CCn1c(nnc1SCC(=O)Nc2cc(c(cc2Br)C)C)COc3ccccc3
Chemical ID:
4468403
Name [?]:
N-(2-bromo-4,5-dimethyl-phenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(c(cc2Br)C)C)COc3ccccc3
InChi [?]:
InChI=1/C21H23BrN4O2S/c1-4-26-19(12-28-16-8-6-5-7-9-16)24-25-21(26)29-13-20(27)23-18-11-15(3)14(2)10-17(18)22/h5-11H,4,12-13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,20,21,2,27,26,28,25,29,17,14,22,9,16,15,24,18,13,4,10,7,19,12,5,6,3,11,23,8/E:(6,7)(8,9)/rA:29nCCNCNNCSCCONCCCCCCBrCCCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s15;s4;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23BrN4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.7643
Area:672.455
Solvation:-4.0471
Coulombic:-41.2382
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:475.403
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.31
LogP (Chemaxon):4.21

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Descriptor Annotations

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